1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one

C20H18ClFN4O2 — CID 122515662

IUPAC1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(F)cc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)c1
InChIInChI=1S/C20H18ClFN4O2/c1-28-16-7-13(22)6-14(8-16)25-19-4-5-26(20(19)27)15-2-3-17(18(21)9-15)12-10-23-24-11-12/h2-3,6-11,19,25H,4-5H2,1H3,(H,23,24)
InChIKeyCPPMEXQINGFZQG-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.10
Rot. Bonds5

About 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one

1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one (PubChem CID 122515662) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one
PubChem CID122515662
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(F)cc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)c1
InChIInChI=1S/C20H18ClFN4O2/c1-28-16-7-13(22)6-14(8-16)25-19-4-5-26(20(19)27)15-2-3-17(18(21)9-15)12-10-23-24-11-12/h2-3,6-11,19,25H,4-5H2,1H3,(H,23,24)
InChIKeyCPPMEXQINGFZQG-UHFFFAOYSA-N
XLogP4.10
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one?
The IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one (CID 122515662) is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one is COc1cc(F)cc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)c1.
What is the InChIKey of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one?
The InChIKey is CPPMEXQINGFZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-28-16-7-13(22)6-14(8-16)25-19-4-5-26(20(19)27)15-2-3-17(18(21)9-15)12-10-23-24-11-12/h2-3,6-11,19,25H,4-5H2,1H3,(H,23,24).
What are the key properties of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one?
1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one has a molecular weight of 400.84 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-5-methoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 122515662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).